HEXYTHIAZOX_2

Title:	HEXYTHIAZOX_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285609
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H22ClN2O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
HEXYTHIAZOX_2
Cl	-5.930290	-2.356107	0.036891
S	-0.793320	2.131502	-1.634037
O	1.193171	-0.151920	2.088328
O	1.466686	0.811285	-1.890940
N	2.364318	-0.551680	0.160280
N	0.497996	0.840727	0.209902
C	3.387135	-1.436263	0.750202
C	3.956947	-2.317060	-0.361556
C	4.484910	-0.616954	1.436695
C	4.800648	-1.522329	-1.357455
C	5.317574	0.177105	0.432004
C	5.896805	-0.729154	-0.651135
C	-0.543143	1.564974	0.970542
C	-1.655857	1.868285	-0.056794
C	1.392881	0.025084	0.805200
C	0.027788	2.810749	1.627380
C	0.572628	1.166269	-1.167120
C	-2.731186	0.808267	-0.110858
C	-3.908457	1.024107	0.596635
C	-2.564974	-0.397849	-0.782523
C	-4.897203	0.056366	0.647684
C	-3.544331	-1.374514	-0.737858
C	-4.707021	-1.144093	-0.017894
H	2.880920	-2.087377	1.471318
H	3.146336	-2.849274	-0.862500
H	4.579646	-3.074358	0.119320
H	5.124822	-1.319730	1.975889
H	4.056998	0.051858	2.189904
H	4.170785	-0.839980	-1.940277
H	5.232165	-2.210613	-2.084074
H	6.114647	0.700074	0.960441
H	4.699568	0.953594	-0.031292
H	6.611406	-1.423591	-0.198758
H	6.456216	-0.136210	-1.374797
H	-0.946246	0.886073	1.718542
H	2.424421	-0.289454	-0.823832
H	-2.108214	2.821993	0.210378
H	0.840481	2.557658	2.306754
H	0.399835	3.515105	0.882489
H	-0.749188	3.303990	2.210176
H	-4.065863	1.963505	1.114058
H	-1.678235	-0.582463	-1.376852
H	-5.813784	0.232610	1.193286
H	-3.416503	-2.307553	-1.268993
H	1.854907	-0.731816	2.480194

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.722895
S2	C14	1.816851
S2	C17	1.736520
O3	C15	1.310585
O3	H45	0.963189
O4	C17	1.203856
N5	C7	1.475347
N5	C15	1.300872
N5	H36	1.020221
N6	C13	1.478877
N6	C17	1.416946
N6	C15	1.349249
C7	C9	1.532204
C7	C8	1.528560
C7	H24	1.095542
C8	C10	1.528150
C8	H26	1.092015
C8	H25	1.091461
C9	C11	1.527502
C9	H28	1.094414
C9	H27	1.092754
C10	C12	1.526294
C10	H29	1.096362
C10	H30	1.089916
C11	C12	1.526435
C11	H32	1.095221
C11	H31	1.089985
C12	H33	1.094323
C12	H34	1.090050
C13	C14	1.544522
C13	C16	1.519656
C13	H35	1.087613
C14	C18	1.510925
C14	H37	1.088837
C16	H39	1.090596
C16	H40	1.089325
C16	H38	1.089070
C18	C20	1.390495
C18	C19	1.390360
C19	C21	1.384466
C19	H41	1.083961
C20	C22	1.383839
C20	H42	1.083335
C21	C23	1.385736
C21	H43	1.081140
C22	C23	1.386827
C22	H44	1.081206

Total SCF energy

	Value	Units
Total Energy	-1779.34590603	Eh
Nuclear Repulsion	2274.17784962	Eh
Electronic Energy	-4053.52375565	Eh
One Electron Energy	-6934.58816500	Eh
Two Electron Energy	2881.06440935	Eh
Potential Energy	-3553.24411899	Eh
Kinetic Energy	1773.89821296	Eh
Virial Ratio	2.00307103
Dispersion correction	-0.024038136	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	48.08784	-45.28161	2.80623
y	2.40407	-2.12544	0.27862
z	8.84367	-6.98285	1.86083
μ [Debye]			8.58783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.34590603	Eh
Final Single Point Energy	-1779.36996831
Nuclear Repulsion	2274.17784962	Eh
Zero point vibrational energy	0.37831273	Eh
Dispersion correction	-0.024038136	Eh


Total enthalpy	-1778.96944655	Eh
Final Gibbs free energy	-1779.03989361	Eh

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